(5S,9aS,9bS)-5-(6-chloro-2H-chromen-3-yl)-2-[(2-methylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 547439
• 分子式: C26H27ClN2O2
• 平均质量: 434.95778
• 单一同位素质量: 434.17610579
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1C1=Cc3c(OC1)ccc(c3)Cl)Cc1c(C)cccc1)CCC2
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C26H27ClN2O2/c1-17-5-2-3-6-18(17)14-28-15-21-13-23(29-10-4-9-26(21,29)25(28)30)20-11-19-12-22(27)7-8-24(19)31-16-20/h2-3,5-8,11-12,21,23H,4,9-10,13-16H2,1H3/t21-,23-,26-/m0/s1
• InChIKey: YKXPTGYOGVSDDI-KJOQGJGQSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(6-chloro-2H-chromen-3-yl)-2-[(2-methylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(6-chloro-2H-chromen-3-yl)-2-[(2-methylphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(6-chloro-2H-chromen-3-yl)-2-(2-methylbenzyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.84253
• LogD (pH = 7.4): 3.6164558
• Log P: 4.4560905
• 摩尔折射率: 123.8391 cm^3
• 极化性: 47.80959 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.84
• LOG S: -4.82
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3